Structure of molecule 11008

Molecule card · MolClass #11008

652877

652877: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
652877HSP90 PPI Inhibition · compound_name
MolClass ID
11008
InChIKey
OJSOAJFIFFOVNQ-UHFFFAOYSA-N
Canonical SMILES
Cc1ccccc1n2c(nnc2SCC(=O)N3CCCC3)c4ccccn4
Standard InChI
InChI=1S/C20H21N5OS/c1-15-8-2-3-10-17(15)25-19(16-9-4-5-11-21-16)22-23-20(25)27-14-18(26)24-12-6-7-13-24/h2-5,8-11H,6-7,12-14H2,1H3
Stored Murcko scaffold
n1nc(-c2ncccc2)n(c1SC[CH]N3CCCC3)-c4ccccc4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
89.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
379.48 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.242
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • HSP90 PPI Inhibition

    Dataset #9 · 652877